2-amino-6-(trifluoromethoxy)benzoic acid

C8H6F3NO3 — CID 11096155

IUPAC2-amino-6-(trifluoromethoxy)benzoic acid
SMILESNc1cccc(OC(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)15-5-3-1-2-4(12)6(5)7(13)14/h1-3H,12H2,(H,13,14)
InChIKeyGPGNUJGCHLXOIW-UHFFFAOYSA-N
MW221.13 g/mol
LogP1.87
Rot. Bonds2

About 2-amino-6-(trifluoromethoxy)benzoic acid

2-amino-6-(trifluoromethoxy)benzoic acid (PubChem CID 11096155) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is 2-amino-6-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-6-(trifluoromethoxy)benzoic acid
PubChem CID11096155
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name2-amino-6-(trifluoromethoxy)benzoic acid
SMILESNc1cccc(OC(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)15-5-3-1-2-4(12)6(5)7(13)14/h1-3H,12H2,(H,13,14)
InChIKeyGPGNUJGCHLXOIW-UHFFFAOYSA-N
XLogP1.87
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(trifluoromethoxy)benzamide
CID 119018163
2-amino-6-[2-(trifluoromethoxy)ethoxy]benzoic acid
CID 107341705
2-formyl-6-(trifluoromethoxy)benzoic acid
CID 86042749
2-amino-6-methoxybenzoic acid;hydrochloride
CID 46735179
2-amino-6-(dichloromethoxy)benzoic acid
CID 19612025
2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid
CID 170837299
2-fluoro-3-(trifluoromethoxy)aniline
CID 25210503
2-amino-6-(trifluoromethyl)benzoic acid;trihydrate
CID 44784805
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid
CID 119018842
2-amino-6-(2-methylsulfanylethoxy)benzoic acid
CID 107341426
2-amino-4-[2-bromo-6-(trifluoromethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407473

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-amino-6-(trifluoromethoxy)benzoic acid (CID 11096155) is 2-amino-6-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-amino-6-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-amino-6-(trifluoromethoxy)benzoic acid is Nc1cccc(OC(F)(F)F)c1C(=O)O.
What is the InChIKey of 2-amino-6-(trifluoromethoxy)benzoic acid?
The InChIKey is GPGNUJGCHLXOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c9-8(10,11)15-5-3-1-2-4(12)6(5)7(13)14/h1-3H,12H2,(H,13,14).
What are the key properties of 2-amino-6-(trifluoromethoxy)benzoic acid?
2-amino-6-(trifluoromethoxy)benzoic acid has a molecular weight of 221.13 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 11096155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).